N'-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]oxamide

C17H14F3N3O4 — CID 135411888

IUPACN'-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]oxamide
SMILESCOc1cccc(/C=N/NC(=O)C(=O)Nc2cccc(C(F)(F)F)c2)c1O
InChIInChI=1S/C17H14F3N3O4/c1-27-13-7-2-4-10(14(13)24)9-21-23-16(26)15(25)22-12-6-3-5-11(8-12)17(18,19)20/h2-9,24H,1H3,(H,22,25)(H,23,26)/b21-9+
InChIKeyGXABVORIIFNIJB-ZVBGSRNCSA-N
MW381.31 g/mol
LogP2.51
Rot. Bonds4

About N'-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]oxamide

N'-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]oxamide (PubChem CID 135411888) has the molecular formula C17H14F3N3O4 and a molecular weight of 381.31 g/mol. Its IUPAC name is N'-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]oxamide.

Molecular Properties

Compound NameN'-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]oxamide
PubChem CID135411888
Molecular FormulaC17H14F3N3O4
Molecular Weight381.31 g/mol
Exact Mass381.09
IUPAC NameN'-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]oxamide
SMILESCOc1cccc(/C=N/NC(=O)C(=O)Nc2cccc(C(F)(F)F)c2)c1O
InChIInChI=1S/C17H14F3N3O4/c1-27-13-7-2-4-10(14(13)24)9-21-23-16(26)15(25)22-12-6-3-5-11(8-12)17(18,19)20/h2-9,24H,1H3,(H,22,25)(H,23,26)/b21-9+
InChIKeyGXABVORIIFNIJB-ZVBGSRNCSA-N
XLogP2.51
TPSA100.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.31
LogP ≤ 52.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]oxamide?
The IUPAC name of N'-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]oxamide (CID 135411888) is N'-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]oxamide.
What is the SMILES notation for N'-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]oxamide?
The canonical SMILES for N'-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]oxamide is COc1cccc(/C=N/NC(=O)C(=O)Nc2cccc(C(F)(F)F)c2)c1O.
What is the InChIKey of N'-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]oxamide?
The InChIKey is GXABVORIIFNIJB-ZVBGSRNCSA-N. The full InChI is InChI=1S/C17H14F3N3O4/c1-27-13-7-2-4-10(14(13)24)9-21-23-16(26)15(25)22-12-6-3-5-11(8-12)17(18,19)20/h2-9,24H,1H3,(H,22,25)(H,23,26)/b21-9+.
What are the key properties of N'-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]oxamide?
N'-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]oxamide has a molecular weight of 381.31 g/mol, XLogP of 2.51, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-N-[3-(trifluoromethyl)phenyl]oxamide is sourced from PubChem (CID 135411888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).